Cs12Rb5H2
Alexandria ALEXAlex-ID: agm005644520 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_388_spg12
RbH Cs Rb
2023-06-27 20:34:18.065870
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644520).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005644520
data_agm005644520
_cell_length_a 11.00000
_cell_length_b 19.88176
_cell_length_c 13.48210
_cell_angle_alpha 42.22512
_cell_angle_beta 65.92400
_cell_angle_gamma 73.94050
_cell_volume 1807.60225
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.00779 0.83389 0.15053 1.00000
Cs2 Cs 0.61480 0.96010 0.25916 1.00000
Cs3 Cs 0.16595 0.96010 0.25916 1.00000
Cs4 Cs 0.58821 0.55391 0.75110 1.00000
Cs5 Cs 0.10677 0.55391 0.75110 1.00000
Cs6 Cs 0.47046 0.30231 0.75678 1.00000
Cs7 Cs 0.52954 0.69769 0.24322 1.00000
Cs8 Cs 0.41179 0.44609 0.24890 1.00000
Cs9 Cs 0.89323 0.44609 0.24890 1.00000
Cs10 Cs 0.38520 0.03990 0.74084 1.00000
Cs11 Cs 0.83405 0.03990 0.74084 1.00000
Cs12 Cs 0.99221 0.16611 0.84947 1.00000
Rb1 Rb 0.26380 0.20123 0.27117 1.00000
Rb2 Rb 0.21129 0.78093 0.79648 1.00000
Rb3 Rb 0.00000 0.50000 0.50000 1.00000
Rb4 Rb 0.78871 0.21907 0.20352 1.00000
Rb5 Rb 0.73620 0.79877 0.72883 1.00000
H1 H 0.16902 0.00000 1.00000 1.00000
H2 H 0.83098 1.00000 0.00000 1.00000
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